N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine

C87H65F2N2O2+ — CID 170180526

IUPACN-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)C4=CC(N(C5=CCC=CC(c6ccc7c(c6)-c6ccccc6C7(C)C)=C5)c5cc[n+]6c(c5)C(c5ccc(F)cc5)(c5ccc(Oc7ccc(C=C)cc7)cc5)c5ccccc5-6)=CCC4c4ccccc43)cc2)cc1
InChIInChI=1S/C87H65F2N2O2/c1-5-57-23-41-70(42-24-57)92-72-45-32-62(33-46-72)86(61-28-36-65(88)37-29-61)80-20-12-10-17-74(80)76-49-40-68(55-82(76)86)91(67-16-8-7-15-59(53-67)60-27-50-79-77(54-60)75-18-9-11-19-78(75)85(79,3)4)69-51-52-90-83-22-14-13-21-81(83)87(84(90)56-69,63-30-38-66(89)39-31-63)64-34-47-73(48-35-64)93-71-43-25-58(6-2)26-44-71/h5-7,9-48,50-56,76H,1-2,8,49H2,3-4H3/q+1
InChIKeyJZKAOKGHVIOPAL-UHFFFAOYSA-N
MW1208.48 g/mol
LogP21.19
Rot. Bonds14

About N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine

N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine (PubChem CID 170180526) has the molecular formula C87H65F2N2O2+ and a molecular weight of 1208.48 g/mol. Its IUPAC name is N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine.

Molecular Properties

Compound NameN-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine
PubChem CID170180526
Molecular FormulaC87H65F2N2O2+
Molecular Weight1208.48 g/mol
Exact Mass1207.50
IUPAC NameN-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)C4=CC(N(C5=CCC=CC(c6ccc7c(c6)-c6ccccc6C7(C)C)=C5)c5cc[n+]6c(c5)C(c5ccc(F)cc5)(c5ccc(Oc7ccc(C=C)cc7)cc5)c5ccccc5-6)=CCC4c4ccccc43)cc2)cc1
InChIInChI=1S/C87H65F2N2O2/c1-5-57-23-41-70(42-24-57)92-72-45-32-62(33-46-72)86(61-28-36-65(88)37-29-61)80-20-12-10-17-74(80)76-49-40-68(55-82(76)86)91(67-16-8-7-15-59(53-67)60-27-50-79-77(54-60)75-18-9-11-19-78(75)85(79,3)4)69-51-52-90-83-22-14-13-21-81(83)87(84(90)56-69,63-30-38-66(89)39-31-63)64-34-47-73(48-35-64)93-71-43-25-58(6-2)26-44-71/h5-7,9-48,50-56,76H,1-2,8,49H2,3-4H3/q+1
InChIKeyJZKAOKGHVIOPAL-UHFFFAOYSA-N
XLogP21.19
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.48
LogP ≤ 521.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine?
The IUPAC name of N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine (CID 170180526) is N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine.
What is the SMILES notation for N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine?
The canonical SMILES for N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine is C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)C4=CC(N(C5=CCC=CC(c6ccc7c(c6)-c6ccccc6C7(C)C)=C5)c5cc[n+]6c(c5)C(c5ccc(F)cc5)(c5ccc(Oc7ccc(C=C)cc7)cc5)c5ccccc5-6)=CCC4c4ccccc43)cc2)cc1.
What is the InChIKey of N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine?
The InChIKey is JZKAOKGHVIOPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H65F2N2O2/c1-5-57-23-41-70(42-24-57)92-72-45-32-62(33-46-72)86(61-28-36-65(88)37-29-61)80-20-12-10-17-74(80)76-49-40-68(55-82(76)86)91(67-16-8-7-15-59(53-67)60-27-50-79-77(54-60)75-18-9-11-19-78(75)85(79,3)4)69-51-52-90-83-22-14-13-21-81(83)87(84(90)56-69,63-30-38-66(89)39-31-63)64-34-47-73(48-35-64)93-71-43-25-58(6-2)26-44-71/h5-7,9-48,50-56,76H,1-2,8,49H2,3-4H3/q+1.
What are the key properties of N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine?
N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine has a molecular weight of 1208.48 g/mol, XLogP of 21.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(9,9-dimethylfluoren-3-yl)cyclohepta-1,4,6-trien-1-yl]-10-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)-4,4a-dihydrofluoren-2-yl]-10-(4-fluorophenyl)pyrido[1,2-a]indol-5-ium-8-amine is sourced from PubChem (CID 170180526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).